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Molecule
Methyl 3,5-Dibromo-4-Hydroxybenzoate
CAS: 41727-47-3 · C8H6Br2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41727-47-3
- Molecular Formula
- C8H6Br2O3
- Molecular Mass
- 309.94 g/mol
Identifiers
CAS Registry Number
41727-47-3
SMILES
COC(=O)c1cc(Br)c(O)c(Br)c1
InChI Key
NVGJGYZKXBLIKY-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Br2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3
Names and Synonyms
- Methyl 3,5-Dibromo-4-Hydroxybenzoate Systematic Name
- Benzoic acid, 3,5-dibromo-4-hydroxy-, methyl ester Synonym
- Methyl 3,5-dibromo-4-hydroxybenzoate Synonym
- 3,5-Dibromo-4-hydroxybenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.94 g/mol | CAS Common Chemistry |
| 309.941 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(Br)=C(O)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NVGJGYZKXBLIKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C | CAS Common Chemistry |
| Name | Methyl 3,5-dibromo-4-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.7038 | RDKit |
| Molar Refractivity | 54.846300000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 307.86836825200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 309.94 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Br2O3.
